GENERAL INFO
| Title: | PENFLURIDOL_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285839 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C28H28ClF5NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C25 | 1.719284 |
| F2 | C26 | 1.346502 |
| F3 | C26 | 1.334027 |
| F4 | C26 | 1.333148 |
| F5 | C35 | 1.334780 |
| F6 | C36 | 1.334458 |
| O7 | C9 | 1.417290 |
| O7 | H51 | 0.959243 |
| N8 | C13 | 1.498599 |
| N8 | C14 | 1.496602 |
| N8 | C12 | 1.495092 |
| N8 | H64 | 1.027658 |
| C9 | C11 | 1.536603 |
| C9 | C10 | 1.532662 |
| C9 | C15 | 1.523173 |
| C10 | C12 | 1.516376 |
| C10 | H38 | 1.092765 |
| C10 | H37 | 1.089595 |
| C11 | C13 | 1.516154 |
| C11 | H40 | 1.091245 |
| C11 | H39 | 1.089431 |
| C12 | H41 | 1.089543 |
| C12 | H42 | 1.086655 |
| C13 | H44 | 1.089355 |
| C13 | H43 | 1.088478 |
| C14 | C16 | 1.522938 |
| C14 | H46 | 1.090164 |
| C14 | H45 | 1.088840 |
| C15 | C19 | 1.389488 |
| C15 | C20 | 1.387842 |
| C16 | C17 | 1.532599 |
| C16 | H47 | 1.092469 |
| C16 | H48 | 1.091543 |
| C17 | C18 | 1.538526 |
| C17 | H49 | 1.094900 |
| C17 | H50 | 1.090408 |
| C18 | C23 | 1.523643 |
| C18 | C22 | 1.522307 |
| C18 | H52 | 1.094187 |
| C19 | C21 | 1.384666 |
| C19 | H53 | 1.080581 |
| C20 | C24 | 1.384405 |
| C20 | H54 | 1.081753 |
| C21 | C26 | 1.515342 |
| C21 | C25 | 1.394823 |
| C22 | C29 | 1.392002 |
| C22 | C27 | 1.390348 |
| C23 | C28 | 1.397075 |
| C23 | C30 | 1.392272 |
| C24 | C25 | 1.385135 |
| C24 | H55 | 1.081134 |
| C27 | C31 | 1.386658 |
| C27 | H56 | 1.083125 |
| C28 | C32 | 1.386321 |
| C28 | H57 | 1.083898 |
| C29 | C33 | 1.383346 |
| C29 | H58 | 1.084210 |
| C30 | C34 | 1.388685 |
| C30 | H59 | 1.084303 |
| C31 | C35 | 1.379612 |
| C31 | H60 | 1.081284 |
| C32 | C36 | 1.383980 |
| C32 | H61 | 1.082320 |
| C33 | C35 | 1.382115 |
| C33 | H62 | 1.081285 |
| C34 | C36 | 1.380833 |
| C34 | H63 | 1.081758 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2173.23487310 | Eh |
| Nuclear Repulsion | 4227.14189566 | Eh |
| Electronic Energy | -6400.37676876 | Eh |
| One Electron Energy | -11363.01941294 | Eh |
| Two Electron Energy | 4962.64264418 | Eh |
| Potential Energy | -4337.62494822 | Eh |
| Kinetic Energy | 2164.39007512 | Eh |
| Virial Ratio | 2.00408651 | |
| Dispersion correction | -0.043368128 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.15427 | -43.41961 | 1.73467 |
| y | -55.40143 | 50.07652 | -5.32492 |
| z | -4.46448 | 4.54977 | 0.08530 |
| μ [Debye] | 14.23659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.2348731 | Eh |
| Nuclear Repulsion | 4227.14189566 | Eh |
| Zero point vibrational energy | 0.52001365 | Eh |
| Dispersion correction | -0.043368128 | Eh |
Report data
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